N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide

C25H19BrF4N4O5 — CID 126177715

IUPACN'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C25H19BrF4N4O5/c1-38-21-10-14(12-31-34-24(37)23(36)32-17-6-4-16(27)5-7-17)2-9-20(21)39-13-22(35)33-19-8-3-15(26)11-18(19)25(28,29)30/h2-12H,13H2,1H3,(H,32,36)(H,33,35)(H,34,37)/b31-12-
InChIKeyBIXHCVOQJLXAFX-HCNMGLPWSA-N
MW611.35 g/mol
LogP4.72
Rot. Bonds8

About N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide

N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide (PubChem CID 126177715) has the molecular formula C25H19BrF4N4O5 and a molecular weight of 611.35 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
PubChem CID126177715
Molecular FormulaC25H19BrF4N4O5
Molecular Weight611.35 g/mol
Exact Mass610.05
IUPAC NameN'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
SMILESCOc1cc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C25H19BrF4N4O5/c1-38-21-10-14(12-31-34-24(37)23(36)32-17-6-4-16(27)5-7-17)2-9-20(21)39-13-22(35)33-19-8-3-15(26)11-18(19)25(28,29)30/h2-12H,13H2,1H3,(H,32,36)(H,33,35)(H,34,37)/b31-12-
InChIKeyBIXHCVOQJLXAFX-HCNMGLPWSA-N
XLogP4.72
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.35
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126181791
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126269910
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126158937
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126267734
N'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
CID 126173835
N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126269804
N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126174502
N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
CID 126182116
N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126157467
N'-[(Z)-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126275304
N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 126161081
N-(2,6-dimethylphenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126271133

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
The IUPAC name of N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide (CID 126177715) is N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
The canonical SMILES for N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide is COc1cc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
The InChIKey is BIXHCVOQJLXAFX-HCNMGLPWSA-N. The full InChI is InChI=1S/C25H19BrF4N4O5/c1-38-21-10-14(12-31-34-24(37)23(36)32-17-6-4-16(27)5-7-17)2-9-20(21)39-13-22(35)33-19-8-3-15(26)11-18(19)25(28,29)30/h2-12H,13H2,1H3,(H,32,36)(H,33,35)(H,34,37)/b31-12-.
What are the key properties of N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?
N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide has a molecular weight of 611.35 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide is sourced from PubChem (CID 126177715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).